1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C36H55N5O4 — CID 11657376

IUPAC1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIInChI=1S/C36H55N5O4/c1-8-18-41(19-9-2)36(45)29-17-13-16-28(22-29)34(43)39-31(20-24(3)4)30(37)21-26(7)33(42)40-32(25(5)6)35(44)38-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32H,8-9,18-21,23,37H2,1-7H3,(H,38,44)(H,39,43)(H,40,42)/t26-,30+,31+,32+/m1/s1
InChIKeyFCHFJDXLCKNCCS-IOUGBZEOSA-N
MW621.87 g/mol
LogP4.90
Rot. Bonds18

About 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 11657376) has the molecular formula C36H55N5O4 and a molecular weight of 621.87 g/mol. Its IUPAC name is 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID11657376
Molecular FormulaC36H55N5O4
Molecular Weight621.87 g/mol
Exact Mass621.43
IUPAC Name1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIInChI=1S/C36H55N5O4/c1-8-18-41(19-9-2)36(45)29-17-13-16-28(22-29)34(43)39-31(20-24(3)4)30(37)21-26(7)33(42)40-32(25(5)6)35(44)38-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32H,8-9,18-21,23,37H2,1-7H3,(H,38,44)(H,39,43)(H,40,42)/t26-,30+,31+,32+/m1/s1
InChIKeyFCHFJDXLCKNCCS-IOUGBZEOSA-N
XLogP4.90
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.87
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 11657376) is 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1.
What is the InChIKey of 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is FCHFJDXLCKNCCS-IOUGBZEOSA-N. The full InChI is InChI=1S/C36H55N5O4/c1-8-18-41(19-9-2)36(45)29-17-13-16-28(22-29)34(43)39-31(20-24(3)4)30(37)21-26(7)33(42)40-32(25(5)6)35(44)38-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32H,8-9,18-21,23,37H2,1-7H3,(H,38,44)(H,39,43)(H,40,42)/t26-,30+,31+,32+/m1/s1.
What are the key properties of 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 621.87 g/mol, XLogP of 4.90, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4S,5S,7R)-5-amino-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11657376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).